CID 169501937

Atazanavir metabolite m4

Structural Information

Molecular Formula
C38H52N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC(=O)C=CN3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O8/c1-37(2,3)31(41-35(49)51-7)33(47)40-29(20-24-12-10-9-11-13-24)30(46)23-44(43-34(48)32(38(4,5)6)42-36(50)52-8)22-25-14-16-26(17-15-25)28-21-27(45)18-19-39-28/h9-19,21,29-32,46H,20,22-23H2,1-8H3,(H,39,45)(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t29-,30-,31+,32+/m0/s1
InChIKey
JTJYMIDKDTVENA-GASGPIRDSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(4-oxo-1H-pyridin-2-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

720.38464 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.39192 254.8
[M+Na]+ 743.37386 259.6
[M-H]- 719.37736 257.9
[M+NH4]+ 738.41846 258.6
[M+K]+ 759.34780 248.2
[M+H-H2O]+ 703.38190 232.3
[M+HCOO]- 765.38284 259.7
[M+CH3COO]- 779.39849 293.2
[M+Na-2H]- 741.35931 285.6
[M]+ 720.38409 293.4
[M]- 720.38519 293.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.